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Sr2Sc(GaO3)2

Alexandria ALEX

Alex-ID: agm004579660 · Space group: P-3 (#147)

Basic Information

Formula
Sr2Sc(GaO3)2
Alex-ID
agm004579660
Elements
4
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
205.47
ų
Cell a
5.8370
Å
Cell b
5.8370
Å
Cell c
6.9637
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sc(GaO3)2
Sr
2.00 · 18.2%
Sc
1.00 · 9.1%
Ga
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3669
eV/atom
Formation energy
-2.6224
eV/atom
Corrected total energy
-74.3646
eV
Raw total energy
-70.1508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1425
eV
DOS at Fermi level
2.5634
Total magnetisation
0.7413
μB

Additional Information

Prototype ID

AB2C2D6_301_spg147

Decomposition

Sr2ScGaO5 Sr3Ga4O9 Sc2O3 Ga

Computed at

2022-06-24 19:38:21.867052

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004579660).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004579660
data_agm004579660
_cell_length_a     5.83699
_cell_length_b     5.83699
_cell_length_c     6.96373
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       205.47071
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.33333 0.66667 0.83580 1.00000
  Sr2 Sr 0.66667 0.33333 0.16420 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.33333 0.66667 0.26632 1.00000
  Ga2 Ga 0.66667 0.33333 0.73368 1.00000
  O1 O 0.34312 0.24966 0.83329 1.00000
  O2 O 0.90654 0.65688 0.83329 1.00000
  O3 O 0.75034 0.09346 0.83329 1.00000
  O4 O 0.65688 0.75034 0.16671 1.00000
  O5 O 0.09346 0.34312 0.16671 1.00000
  O6 O 0.24966 0.90654 0.16671 1.00000
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